REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1nt3_1_A DATA FIRST_RESID 8 DATA SEQUENCE RGEYSVcDSE SLWVTDKSSA IDIRGHQVTV LGEIKTGNSP VKQYFYETRc DATA SEQUENCE KEARPVKNGc RGIDDKHWNS QcKTSQTYVR ALTSENNKLV GWRWIRIDTS DATA SEQUENCE cVcALSRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.276 176.300 -0.040 0.000 0.893 8 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 8 R CB 0.000 30.282 30.300 -0.029 0.000 0.687 9 G N 2.329 111.114 108.800 -0.025 0.000 3.003 9 G HA2 0.121 4.099 3.960 0.030 0.000 0.266 9 G HA3 0.121 4.099 3.960 0.030 0.000 0.266 9 G C 0.807 175.657 174.900 -0.083 0.000 0.755 9 G CA -0.176 44.917 45.100 -0.012 0.000 2.061 9 G HN 0.351 nan 8.290 nan 0.000 0.599 10 E N 1.695 121.741 120.200 -0.257 0.000 1.987 10 E HA -0.242 4.126 4.350 0.030 0.000 0.200 10 E C 1.989 178.448 176.600 -0.235 0.000 0.990 10 E CA 1.385 57.577 56.400 -0.348 0.000 0.859 10 E CB -0.892 28.413 29.700 -0.659 0.000 0.805 10 E HN 0.604 nan 8.360 nan 0.000 0.499 11 Y N 2.443 122.742 120.300 -0.001 0.000 2.070 11 Y HA -0.138 4.430 4.550 0.030 0.000 0.280 11 Y C 1.607 177.501 175.900 -0.009 0.000 1.148 11 Y CA 0.204 58.302 58.100 -0.004 0.000 1.125 11 Y CB -1.650 36.808 38.460 -0.004 0.000 0.975 11 Y HN 0.248 nan 8.280 nan 0.000 0.492 12 S N -0.981 114.949 115.700 0.383 0.000 3.667 12 S HA -0.227 4.261 4.470 0.030 0.000 0.749 12 S C 0.758 175.416 174.600 0.097 0.000 1.786 12 S CA 0.678 58.986 58.200 0.181 0.000 1.763 12 S CB -1.223 62.023 63.200 0.076 0.000 0.356 12 S HN 1.241 nan 8.310 nan 0.000 0.963 13 V N -2.821 117.120 119.914 0.044 0.000 2.809 13 V HA 0.275 4.413 4.120 0.030 0.000 0.256 13 V C 1.136 177.232 176.094 0.004 0.000 1.080 13 V CA 1.085 63.389 62.300 0.008 0.000 1.102 13 V CB -1.072 30.738 31.823 -0.022 0.000 0.705 13 V HN 1.134 nan 8.190 nan 0.000 0.475 14 c N 0.831 119.437 118.600 0.010 0.000 2.609 14 c HA 0.623 5.211 4.570 0.030 0.000 0.313 14 c C -0.770 173.325 174.090 0.008 0.000 1.175 14 c CA -0.848 55.483 56.329 0.003 0.000 1.434 14 c CB 1.505 44.010 42.510 -0.008 0.000 2.005 14 c HN 0.464 nan 8.230 nan 0.000 0.471 15 D N 1.784 122.188 120.400 0.006 0.000 2.210 15 D HA 0.637 5.295 4.640 0.030 0.000 0.249 15 D C -0.019 176.276 176.300 -0.008 0.000 1.062 15 D CA 0.339 54.342 54.000 0.005 0.000 0.891 15 D CB 1.756 42.562 40.800 0.010 0.000 1.186 15 D HN 0.744 nan 8.370 nan 0.000 0.432 16 S N -0.042 115.650 115.700 -0.014 0.000 2.720 16 S HA 0.753 5.241 4.470 0.030 0.000 0.287 16 S C -0.999 173.581 174.600 -0.032 0.000 1.168 16 S CA -1.014 57.170 58.200 -0.027 0.000 0.832 16 S CB 2.309 65.489 63.200 -0.033 0.000 1.166 16 S HN 0.479 nan 8.310 nan 0.000 0.493 17 E N -0.106 120.063 120.200 -0.052 0.000 2.314 17 E HA 0.707 5.075 4.350 0.030 0.000 0.272 17 E C -1.512 175.015 176.600 -0.121 0.000 0.884 17 E CA -0.970 55.393 56.400 -0.063 0.000 0.753 17 E CB 1.987 31.657 29.700 -0.050 0.000 1.213 17 E HN 0.430 nan 8.360 nan 0.000 0.432 18 S N 2.194 117.805 115.700 -0.149 0.000 2.482 18 S HA 0.713 5.200 4.470 0.030 0.000 0.303 18 S C -0.481 173.912 174.600 -0.345 0.000 1.091 18 S CA -0.862 57.135 58.200 -0.338 0.000 1.057 18 S CB 0.874 63.890 63.200 -0.308 0.000 1.031 18 S HN 0.566 nan 8.310 nan 0.000 0.485 19 L N -1.303 119.608 121.223 -0.520 0.000 2.568 19 L HA 0.771 5.129 4.340 0.030 0.000 0.257 19 L C -2.228 174.388 176.870 -0.423 0.000 1.024 19 L CA -1.200 53.462 54.840 -0.297 0.000 0.854 19 L CB 1.289 43.290 42.059 -0.097 0.000 1.460 19 L HN 0.654 nan 8.230 nan 0.000 0.409 20 W N 1.636 122.955 121.300 0.031 0.000 2.342 20 W HA 0.607 5.286 4.660 0.031 0.000 0.310 20 W C -0.471 176.139 176.519 0.151 0.000 1.128 20 W CA -0.512 56.929 57.345 0.160 0.000 1.322 20 W CB 1.577 31.178 29.460 0.234 0.000 1.251 20 W HN 0.158 nan 8.180 nan 0.000 0.439 21 V N 3.839 123.951 119.914 0.330 0.000 2.432 21 V HA 0.142 4.280 4.120 0.030 0.000 0.271 21 V C 0.961 177.271 176.094 0.360 0.000 1.046 21 V CA -0.018 62.451 62.300 0.281 0.000 0.945 21 V CB 0.864 32.822 31.823 0.225 0.000 0.992 21 V HN 0.740 nan 8.190 nan 0.000 0.471 22 T N -1.170 113.528 114.554 0.240 0.000 3.001 22 T HA 0.022 4.390 4.350 0.030 0.000 0.251 22 T C 0.963 175.753 174.700 0.151 0.000 1.040 22 T CA 0.472 62.684 62.100 0.187 0.000 0.985 22 T CB 0.044 68.947 68.868 0.058 0.000 1.011 22 T HN 0.680 nan 8.240 nan 0.000 0.509 23 D N 0.690 121.174 120.400 0.141 0.000 2.367 23 D HA 0.079 4.737 4.640 0.030 0.000 0.207 23 D C 0.655 177.027 176.300 0.120 0.000 1.034 23 D CA -0.212 53.851 54.000 0.105 0.000 0.861 23 D CB -0.455 40.388 40.800 0.070 0.000 0.943 23 D HN 0.274 nan 8.370 nan 0.000 0.515 24 K N 0.878 121.379 120.400 0.170 0.000 2.397 24 K HA -0.077 4.261 4.320 0.030 0.000 0.263 24 K C 0.715 177.392 176.600 0.129 0.000 1.143 24 K CA 0.662 57.039 56.287 0.151 0.000 1.207 24 K CB 0.148 32.787 32.500 0.231 0.000 0.804 24 K HN 0.239 nan 8.250 nan 0.000 0.494 25 S N 0.735 116.477 115.700 0.071 0.000 2.559 25 S HA 0.074 4.562 4.470 0.030 0.000 0.226 25 S C 0.116 174.737 174.600 0.035 0.000 1.030 25 S CA 0.082 58.315 58.200 0.055 0.000 0.956 25 S CB 0.421 63.645 63.200 0.040 0.000 0.900 25 S HN 0.526 nan 8.310 nan 0.000 0.510 26 S N 0.038 115.751 115.700 0.021 0.000 2.596 26 S HA 0.919 5.407 4.470 0.030 0.000 0.270 26 S C -0.892 173.703 174.600 -0.009 0.000 1.155 26 S CA -0.338 57.868 58.200 0.010 0.000 0.827 26 S CB 1.397 64.602 63.200 0.009 0.000 1.130 26 S HN 1.453 nan 8.310 nan 0.000 0.467 27 A N 0.628 123.445 122.820 -0.004 0.000 2.567 27 A HA 0.648 4.986 4.320 0.030 0.000 0.291 27 A C -1.647 175.948 177.584 0.017 0.000 1.048 27 A CA -0.884 51.142 52.037 -0.018 0.000 0.661 27 A CB 0.396 19.359 19.000 -0.062 0.000 1.288 27 A HN 0.932 nan 8.150 nan 0.000 0.424 28 I N 1.724 122.305 120.570 0.018 0.000 2.365 28 I HA 0.244 4.432 4.170 0.030 0.000 0.291 28 I C -0.184 175.998 176.117 0.107 0.000 1.004 28 I CA -0.489 60.847 61.300 0.060 0.000 1.311 28 I CB 1.161 39.187 38.000 0.044 0.000 1.401 28 I HN 0.599 nan 8.210 nan 0.000 0.491 29 D N 3.715 124.204 120.400 0.148 0.000 2.371 29 D HA 0.079 4.737 4.640 0.030 0.000 0.242 29 D C 1.032 177.486 176.300 0.256 0.000 1.218 29 D CA 0.022 54.135 54.000 0.187 0.000 0.945 29 D CB 1.084 41.965 40.800 0.136 0.000 1.137 29 D HN 0.505 nan 8.370 nan 0.000 0.464 30 I N 0.479 121.214 120.570 0.275 0.000 2.761 30 I HA -0.119 4.069 4.170 0.030 0.000 0.261 30 I C 1.691 177.873 176.117 0.108 0.000 1.198 30 I CA 0.843 62.276 61.300 0.222 0.000 1.482 30 I CB 0.178 38.090 38.000 -0.147 0.000 1.100 30 I HN 0.202 nan 8.210 nan 0.000 0.445 31 R N 0.669 121.216 120.500 0.078 0.000 2.240 31 R HA 0.152 4.510 4.340 0.030 0.000 0.203 31 R C 1.486 177.886 176.300 0.166 0.000 1.011 31 R CA 0.760 56.891 56.100 0.052 0.000 1.007 31 R CB 0.086 30.317 30.300 -0.116 0.000 0.911 31 R HN 0.574 nan 8.270 nan 0.000 0.468 32 G N 0.379 109.293 108.800 0.189 0.000 2.179 32 G HA2 -0.242 3.736 3.960 0.030 0.000 0.220 32 G HA3 -0.242 3.736 3.960 0.030 0.000 0.220 32 G C -0.054 174.979 174.900 0.221 0.000 0.990 32 G CA -0.329 44.882 45.100 0.184 0.000 0.646 32 G HN 0.441 nan 8.290 nan 0.000 0.517 33 H N 0.178 119.278 119.070 0.049 0.000 2.690 33 H HA 0.408 4.970 4.556 0.010 0.000 0.365 33 H C 0.357 175.705 175.328 0.033 0.000 1.142 33 H CA 0.147 56.217 56.048 0.036 0.000 1.417 33 H CB 1.093 30.876 29.762 0.036 0.000 1.446 33 H HN 0.222 nan 8.280 nan 0.000 0.599 34 Q N 2.952 122.814 119.800 0.103 0.000 2.360 34 Q HA 0.296 4.654 4.340 0.030 0.000 0.254 34 Q C -1.145 174.895 176.000 0.068 0.000 0.975 34 Q CA -0.659 55.179 55.803 0.059 0.000 0.912 34 Q CB 0.544 29.292 28.738 0.017 0.000 1.212 34 Q HN 0.484 nan 8.270 nan 0.000 0.452 35 V N 0.887 120.839 119.914 0.064 0.000 3.113 35 V HA 0.760 4.898 4.120 0.030 0.000 0.316 35 V C -0.141 175.970 176.094 0.027 0.000 1.125 35 V CA -0.782 61.549 62.300 0.052 0.000 1.026 35 V CB 2.057 33.913 31.823 0.055 0.000 1.080 35 V HN 0.639 nan 8.190 nan 0.000 0.444 36 T N 1.800 116.364 114.554 0.017 0.000 2.882 36 T HA 0.606 4.974 4.350 0.030 0.000 0.287 36 T C -0.328 174.377 174.700 0.008 0.000 0.992 36 T CA -0.190 61.917 62.100 0.011 0.000 1.076 36 T CB 1.309 70.179 68.868 0.005 0.000 0.961 36 T HN 0.720 nan 8.240 nan 0.000 0.490 37 V N 4.779 124.709 119.914 0.027 0.000 2.394 37 V HA 0.334 4.472 4.120 0.030 0.000 0.282 37 V C 0.010 176.131 176.094 0.044 0.000 1.031 37 V CA -0.967 61.365 62.300 0.054 0.000 0.881 37 V CB 1.147 33.047 31.823 0.129 0.000 0.982 37 V HN 0.625 nan 8.190 nan 0.000 0.451 38 L N 3.560 124.783 121.223 -0.001 0.000 2.452 38 L HA 0.352 4.710 4.340 0.030 0.000 0.267 38 L C 1.654 178.535 176.870 0.018 0.000 1.188 38 L CA 1.091 55.920 54.840 -0.017 0.000 0.821 38 L CB 0.674 42.684 42.059 -0.081 0.000 1.102 38 L HN 0.742 nan 8.230 nan 0.000 0.470 39 G N 1.031 109.840 108.800 0.015 0.000 2.511 39 G HA2 0.016 3.994 3.960 0.030 0.000 0.217 39 G HA3 0.016 3.994 3.960 0.030 0.000 0.217 39 G C 0.480 175.391 174.900 0.018 0.000 1.133 39 G CA 0.201 45.319 45.100 0.031 0.000 0.792 39 G HN 0.607 nan 8.290 nan 0.000 0.539 40 E N -1.326 118.871 120.200 -0.005 0.000 2.431 40 E HA 0.708 5.076 4.350 0.030 0.000 0.268 40 E C -1.177 175.406 176.600 -0.029 0.000 0.953 40 E CA -0.793 55.603 56.400 -0.006 0.000 0.810 40 E CB 2.392 32.090 29.700 -0.003 0.000 1.369 40 E HN 0.020 nan 8.360 nan 0.000 0.440 41 I N -0.005 120.564 120.570 -0.002 0.000 3.095 41 I HA 0.558 4.745 4.170 0.030 0.000 0.310 41 I C -0.201 175.936 176.117 0.033 0.000 1.196 41 I CA -0.445 60.861 61.300 0.011 0.000 0.985 41 I CB 1.878 39.924 38.000 0.076 0.000 1.250 41 I HN 0.755 nan 8.210 nan 0.000 0.446 42 K N 0.959 121.391 120.400 0.053 0.000 3.510 42 K HA 0.355 4.693 4.320 0.030 0.000 0.873 42 K C -0.547 176.070 176.600 0.029 0.000 2.131 42 K CA 0.615 56.932 56.287 0.051 0.000 1.393 42 K CB -2.210 30.317 32.500 0.045 0.000 2.631 42 K HN 1.963 nan 8.250 nan 0.000 0.210 43 T N -2.323 112.247 114.554 0.028 0.000 2.717 43 T HA 0.802 5.170 4.350 0.030 0.000 0.315 43 T C 1.339 176.049 174.700 0.017 0.000 1.746 43 T CA 1.341 63.452 62.100 0.018 0.000 1.001 43 T CB 0.235 69.114 68.868 0.018 0.000 1.673 43 T HN 2.694 nan 8.240 nan 0.000 0.498 44 G N -0.243 108.564 108.800 0.012 0.000 2.395 44 G HA2 0.473 4.451 3.960 0.030 0.000 0.292 44 G HA3 0.473 4.451 3.960 0.030 0.000 0.292 44 G C 0.589 175.495 174.900 0.010 0.000 0.953 44 G CA 1.743 46.850 45.100 0.010 0.000 1.207 44 G HN 2.918 nan 8.290 nan 0.000 0.503 45 N N -2.388 116.318 118.700 0.009 0.000 4.844 45 N HA 0.665 5.423 4.740 0.030 0.000 0.209 45 N C -0.043 175.472 175.510 0.008 0.000 1.196 45 N CA 0.482 53.537 53.050 0.008 0.000 0.770 45 N CB -0.241 38.253 38.487 0.011 0.000 1.559 45 N HN 1.403 nan 8.380 nan 0.000 0.471 46 S N 0.266 115.970 115.700 0.007 0.000 2.568 46 S HA 0.684 5.172 4.470 0.030 0.000 0.282 46 S C -0.929 173.677 174.600 0.010 0.000 1.338 46 S CA 0.637 58.840 58.200 0.006 0.000 1.045 46 S CB 0.245 63.446 63.200 0.003 0.000 0.873 46 S HN 1.195 nan 8.310 nan 0.000 0.516 47 P HA 0.517 nan 4.420 nan 0.000 0.278 47 P C -0.949 176.362 177.300 0.018 0.000 1.238 47 P CA -0.430 62.678 63.100 0.013 0.000 0.794 47 P CB 0.994 32.699 31.700 0.008 0.000 0.955 48 V N 2.916 122.848 119.914 0.030 0.000 2.581 48 V HA 0.496 4.633 4.120 0.030 0.000 0.303 48 V C 0.217 176.345 176.094 0.057 0.000 1.041 48 V CA -0.876 61.451 62.300 0.045 0.000 0.907 48 V CB 1.699 33.554 31.823 0.054 0.000 0.994 48 V HN 0.754 nan 8.190 nan 0.000 0.442 49 K N 4.500 124.950 120.400 0.082 0.000 2.237 49 K HA 0.284 4.622 4.320 0.030 0.000 0.270 49 K C -0.340 176.365 176.600 0.175 0.000 1.015 49 K CA -0.269 56.079 56.287 0.101 0.000 0.949 49 K CB 0.796 33.331 32.500 0.059 0.000 0.976 49 K HN 0.837 nan 8.250 nan 0.000 0.472 50 Q N 3.888 123.749 119.800 0.102 0.000 2.398 50 Q HA 0.187 4.545 4.340 0.030 0.000 0.251 50 Q C -1.609 174.381 176.000 -0.016 0.000 0.999 50 Q CA -0.696 55.096 55.803 -0.019 0.000 0.874 50 Q CB 0.488 29.180 28.738 -0.076 0.000 1.215 50 Q HN 0.534 nan 8.270 nan 0.000 0.470 51 Y N 1.647 121.740 120.300 -0.344 0.000 2.698 51 Y HA 0.814 5.382 4.550 0.030 0.000 0.332 51 Y C -1.574 174.015 175.900 -0.519 0.000 1.119 51 Y CA -1.873 56.078 58.100 -0.249 0.000 1.109 51 Y CB 1.045 39.539 38.460 0.057 0.000 1.308 51 Y HN 0.331 nan 8.280 nan 0.000 0.499 52 F N -0.013 120.112 119.950 0.293 0.000 2.588 52 F HA 0.415 4.961 4.527 0.032 0.000 0.310 52 F C -1.340 174.518 175.800 0.097 0.000 1.082 52 F CA -1.178 56.904 58.000 0.138 0.000 0.929 52 F CB 1.847 40.898 39.000 0.084 0.000 1.254 52 F HN 0.544 nan 8.300 nan 0.000 0.455 53 Y N 2.593 122.884 120.300 -0.015 0.000 2.385 53 Y HA 0.496 5.064 4.550 0.029 0.000 0.341 53 Y C -0.608 175.160 175.900 -0.221 0.000 0.965 53 Y CA -0.368 57.465 58.100 -0.446 0.000 1.180 53 Y CB 0.470 38.525 38.460 -0.675 0.000 1.139 53 Y HN 0.597 nan 8.280 nan 0.000 0.502 54 E N 2.828 122.668 120.200 -0.600 0.000 2.299 54 E HA 0.475 4.843 4.350 0.030 0.000 0.265 54 E C -1.135 175.183 176.600 -0.469 0.000 0.911 54 E CA -1.215 54.963 56.400 -0.369 0.000 0.789 54 E CB 2.361 31.948 29.700 -0.189 0.000 1.246 54 E HN 0.479 nan 8.360 nan 0.000 0.427 55 T N 1.014 115.405 114.554 -0.272 0.000 2.991 55 T HA 0.452 4.820 4.350 0.030 0.000 0.303 55 T C -1.151 173.474 174.700 -0.125 0.000 1.015 55 T CA -0.812 61.159 62.100 -0.214 0.000 1.007 55 T CB 0.747 69.509 68.868 -0.177 0.000 1.034 55 T HN 0.619 nan 8.240 nan 0.000 0.446 56 R N 2.350 122.786 120.500 -0.106 0.000 2.922 56 R HA 0.776 5.134 4.340 0.030 0.000 0.256 56 R C -0.676 175.590 176.300 -0.056 0.000 1.138 56 R CA -0.786 55.270 56.100 -0.074 0.000 0.995 56 R CB 0.391 30.649 30.300 -0.070 0.000 1.226 56 R HN 0.582 nan 8.270 nan 0.000 0.481 57 c N 1.320 119.895 118.600 -0.043 0.000 2.595 57 c HA 0.276 4.864 4.570 0.030 0.000 0.384 57 c C 1.793 175.867 174.090 -0.027 0.000 1.289 57 c CA -0.529 55.782 56.329 -0.031 0.000 2.372 57 c CB 1.039 43.535 42.510 -0.025 0.000 2.593 57 c HN 0.754 nan 8.230 nan 0.000 0.639 58 K N 0.714 121.102 120.400 -0.019 0.000 2.044 58 K HA 0.114 4.452 4.320 0.030 0.000 0.204 58 K C 0.515 177.108 176.600 -0.011 0.000 1.045 58 K CA 1.232 57.511 56.287 -0.015 0.000 0.951 58 K CB 0.069 32.564 32.500 -0.008 0.000 0.738 58 K HN 0.780 nan 8.250 nan 0.000 0.443 59 E N -2.209 117.986 120.200 -0.009 0.000 2.363 59 E HA 0.309 4.677 4.350 0.030 0.000 0.281 59 E C -0.465 176.132 176.600 -0.006 0.000 0.953 59 E CA -0.069 56.327 56.400 -0.007 0.000 0.778 59 E CB 1.596 31.294 29.700 -0.003 0.000 1.220 59 E HN 0.031 nan 8.360 nan 0.000 0.431 60 A N 3.628 126.445 122.820 -0.006 0.000 2.104 60 A HA -0.196 4.142 4.320 0.030 0.000 0.223 60 A C 0.702 178.285 177.584 -0.001 0.000 1.164 60 A CA 1.703 53.738 52.037 -0.004 0.000 0.659 60 A CB -0.358 18.641 19.000 -0.002 0.000 0.808 60 A HN 0.403 nan 8.150 nan 0.000 0.465 61 R N -2.012 118.488 120.500 0.000 0.000 2.810 61 R HA 0.248 4.606 4.340 0.030 0.000 0.280 61 R C -2.990 173.312 176.300 0.003 0.000 1.517 61 R CA -1.322 54.780 56.100 0.003 0.000 1.063 61 R CB -0.435 29.869 30.300 0.005 0.000 1.275 61 R HN 0.132 nan 8.270 nan 0.000 0.464 62 P HA -0.114 nan 4.420 nan 0.000 0.219 62 P C 0.705 178.008 177.300 0.006 0.000 1.146 62 P CA 0.880 63.983 63.100 0.006 0.000 0.808 62 P CB 0.274 31.979 31.700 0.007 0.000 0.779 63 V N -4.540 115.377 119.914 0.005 0.000 2.680 63 V HA 0.509 4.647 4.120 0.030 0.000 0.309 63 V C 1.484 177.582 176.094 0.008 0.000 1.052 63 V CA -1.093 61.210 62.300 0.006 0.000 0.908 63 V CB 2.028 33.854 31.823 0.005 0.000 1.001 63 V HN -0.364 nan 8.190 nan 0.000 0.431 64 K N 3.384 123.788 120.400 0.008 0.000 2.173 64 K HA -0.230 4.108 4.320 0.030 0.000 0.207 64 K C 1.663 178.270 176.600 0.012 0.000 1.046 64 K CA 2.530 58.823 56.287 0.009 0.000 0.929 64 K CB -0.659 31.846 32.500 0.008 0.000 0.720 64 K HN 0.935 nan 8.250 nan 0.000 0.453 65 N N -2.116 116.592 118.700 0.014 0.000 2.051 65 N HA -0.074 4.684 4.740 0.030 0.000 0.192 65 N C 1.059 176.582 175.510 0.022 0.000 1.049 65 N CA 1.328 54.390 53.050 0.020 0.000 0.845 65 N CB 0.110 38.611 38.487 0.025 0.000 1.031 65 N HN 0.285 nan 8.380 nan 0.000 0.425 66 G N -0.571 108.239 108.800 0.017 0.000 3.183 66 G HA2 0.149 4.127 3.960 0.030 0.000 0.140 66 G HA3 0.149 4.127 3.960 0.030 0.000 0.140 66 G C -0.984 173.918 174.900 0.004 0.000 1.209 66 G CA -0.203 44.905 45.100 0.014 0.000 1.438 66 G HN 0.417 nan 8.290 nan 0.000 0.700 67 c N 0.691 119.289 118.600 -0.003 0.000 2.403 67 c HA 0.796 5.384 4.570 0.030 0.000 0.361 67 c C 0.795 174.876 174.090 -0.015 0.000 1.274 67 c CA -0.483 55.838 56.329 -0.013 0.000 2.433 67 c CB 0.901 43.393 42.510 -0.030 0.000 2.323 67 c HN 0.714 nan 8.230 nan 0.000 0.614 68 R N 0.128 120.619 120.500 -0.015 0.000 2.410 68 R HA 0.473 4.831 4.340 0.030 0.000 0.288 68 R C 0.847 177.128 176.300 -0.032 0.000 1.051 68 R CA 0.995 57.085 56.100 -0.016 0.000 1.021 68 R CB 0.275 30.571 30.300 -0.007 0.000 1.032 68 R HN 1.235 nan 8.270 nan 0.000 0.481 69 G N 3.901 112.682 108.800 -0.033 0.000 2.149 69 G HA2 -0.224 3.754 3.960 0.030 0.000 0.235 69 G HA3 -0.224 3.754 3.960 0.030 0.000 0.235 69 G C -0.068 174.799 174.900 -0.056 0.000 1.018 69 G CA 0.065 45.139 45.100 -0.044 0.000 0.728 69 G HN 0.500 nan 8.290 nan 0.000 0.508 70 I N -0.515 120.031 120.570 -0.040 0.000 2.783 70 I HA 0.537 4.725 4.170 0.030 0.000 0.312 70 I C 1.511 177.643 176.117 0.026 0.000 0.988 70 I CA 0.103 61.377 61.300 -0.044 0.000 1.182 70 I CB 0.979 38.962 38.000 -0.028 0.000 1.368 70 I HN 0.144 nan 8.210 nan 0.000 0.511 71 D N 1.580 122.039 120.400 0.099 0.000 2.352 71 D HA 0.051 4.709 4.640 0.030 0.000 0.232 71 D C 0.731 177.137 176.300 0.175 0.000 1.055 71 D CA 0.730 54.848 54.000 0.197 0.000 0.891 71 D CB -0.462 40.584 40.800 0.410 0.000 0.897 71 D HN 0.893 nan 8.370 nan 0.000 0.529 72 D N -0.764 119.720 120.400 0.139 0.000 4.597 72 D HA -0.339 4.319 4.640 0.030 0.000 0.241 72 D C 2.088 178.445 176.300 0.095 0.000 0.587 72 D CA 3.564 57.623 54.000 0.098 0.000 1.574 72 D CB -0.985 39.851 40.800 0.061 0.000 0.966 72 D HN 0.626 nan 8.370 nan 0.000 0.383 73 K N -0.614 119.827 120.400 0.067 0.000 2.025 73 K HA -0.001 4.337 4.320 0.030 0.000 0.207 73 K C 2.395 178.987 176.600 -0.012 0.000 1.049 73 K CA 2.963 59.265 56.287 0.026 0.000 0.933 73 K CB -2.051 30.456 32.500 0.012 0.000 0.714 73 K HN 0.835 nan 8.250 nan 0.000 0.438 74 H N -2.355 116.713 119.070 -0.004 0.000 2.546 74 H HA 0.374 4.948 4.556 0.030 0.000 0.277 74 H C 0.656 175.667 175.328 -0.529 0.000 1.004 74 H CA 0.993 56.905 56.048 -0.227 0.000 1.231 74 H CB -0.242 29.429 29.762 -0.151 0.000 1.382 74 H HN 0.701 nan 8.280 nan 0.000 0.580 75 W N -1.174 120.124 121.300 -0.002 0.000 3.040 75 W HA 0.494 5.171 4.660 0.029 0.000 0.344 75 W C -0.565 175.953 176.519 -0.002 0.000 1.201 75 W CA -0.931 56.413 57.345 -0.002 0.000 1.119 75 W CB 1.405 30.864 29.460 -0.001 0.000 1.478 75 W HN 0.225 nan 8.180 nan 0.000 0.586 76 N N 0.780 119.665 118.700 0.309 0.000 2.500 76 N HA 0.500 5.258 4.740 0.030 0.000 0.291 76 N C -1.135 174.471 175.510 0.159 0.000 1.092 76 N CA -0.172 52.977 53.050 0.166 0.000 0.890 76 N CB 1.079 39.628 38.487 0.103 0.000 1.466 76 N HN 0.437 nan 8.380 nan 0.000 0.507 77 S N 2.328 118.090 115.700 0.103 0.000 2.745 77 S HA 0.599 5.087 4.470 0.030 0.000 0.306 77 S C -0.986 173.635 174.600 0.034 0.000 1.137 77 S CA -0.585 57.651 58.200 0.061 0.000 0.900 77 S CB 2.613 65.829 63.200 0.026 0.000 1.176 77 S HN 0.656 nan 8.310 nan 0.000 0.520 78 Q N -0.593 119.217 119.800 0.017 0.000 2.574 78 Q HA 0.362 4.720 4.340 0.030 0.000 0.265 78 Q C -2.057 173.942 176.000 -0.002 0.000 0.975 78 Q CA -0.712 55.097 55.803 0.009 0.000 0.923 78 Q CB 1.564 30.310 28.738 0.013 0.000 1.518 78 Q HN 0.965 nan 8.270 nan 0.000 0.401 79 c N 2.937 121.534 118.600 -0.005 0.000 2.347 79 c HA 0.698 5.286 4.570 0.030 0.000 0.353 79 c C -0.114 173.969 174.090 -0.012 0.000 1.273 79 c CA -0.249 56.074 56.329 -0.011 0.000 1.861 79 c CB 0.380 42.883 42.510 -0.011 0.000 2.420 79 c HN 0.625 nan 8.230 nan 0.000 0.542 80 K N 1.639 122.029 120.400 -0.015 0.000 2.426 80 K HA 0.564 4.901 4.320 0.030 0.000 0.251 80 K C -0.119 176.466 176.600 -0.025 0.000 0.941 80 K CA -0.148 56.128 56.287 -0.018 0.000 0.808 80 K CB 1.337 33.828 32.500 -0.015 0.000 1.265 80 K HN 0.720 nan 8.250 nan 0.000 0.432 81 T N -0.038 114.498 114.554 -0.030 0.000 2.817 81 T HA 0.528 4.896 4.350 0.030 0.000 0.293 81 T C -0.229 174.444 174.700 -0.045 0.000 0.964 81 T CA -0.456 61.621 62.100 -0.039 0.000 1.085 81 T CB 0.788 69.629 68.868 -0.045 0.000 0.921 81 T HN 0.308 nan 8.240 nan 0.000 0.502 82 S N 3.026 118.698 115.700 -0.048 0.000 2.565 82 S HA 0.438 4.926 4.470 0.030 0.000 0.290 82 S C -0.103 174.453 174.600 -0.075 0.000 1.150 82 S CA -0.936 57.230 58.200 -0.056 0.000 1.058 82 S CB 1.394 64.566 63.200 -0.046 0.000 1.032 82 S HN 0.814 nan 8.310 nan 0.000 0.510 83 Q N 0.415 120.155 119.800 -0.100 0.000 2.240 83 Q HA 0.725 5.083 4.340 0.030 0.000 0.260 83 Q C -0.316 175.578 176.000 -0.177 0.000 1.018 83 Q CA -0.714 55.005 55.803 -0.140 0.000 0.898 83 Q CB 1.954 30.589 28.738 -0.172 0.000 1.301 83 Q HN 0.608 nan 8.270 nan 0.000 0.469 84 T N -0.849 113.578 114.554 -0.213 0.000 2.754 84 T HA 0.514 4.882 4.350 0.030 0.000 0.296 84 T C -1.849 172.675 174.700 -0.294 0.000 1.205 84 T CA -0.466 61.506 62.100 -0.214 0.000 1.009 84 T CB 0.678 69.516 68.868 -0.050 0.000 1.368 84 T HN 0.366 nan 8.240 nan 0.000 0.509 85 Y N 0.382 120.722 120.300 0.067 0.000 2.361 85 Y HA 0.703 5.269 4.550 0.025 0.000 0.332 85 Y C 0.142 176.261 175.900 0.365 0.000 1.101 85 Y CA -0.429 57.785 58.100 0.191 0.000 1.137 85 Y CB 1.637 40.154 38.460 0.095 0.000 1.207 85 Y HN 0.321 nan 8.280 nan 0.000 0.463 86 V N 3.767 124.052 119.914 0.618 0.000 2.971 86 V HA 0.451 4.589 4.120 0.030 0.000 0.309 86 V C -0.524 175.780 176.094 0.349 0.000 1.130 86 V CA -1.418 61.190 62.300 0.513 0.000 0.964 86 V CB 2.282 34.300 31.823 0.326 0.000 1.029 86 V HN 0.631 nan 8.190 nan 0.000 0.427 87 R N 2.055 122.536 120.500 -0.032 0.000 2.340 87 R HA 0.769 5.127 4.340 0.030 0.000 0.300 87 R C -0.293 176.176 176.300 0.280 0.000 1.069 87 R CA -0.028 55.898 56.100 -0.289 0.000 0.984 87 R CB 1.503 31.391 30.300 -0.686 0.000 1.003 87 R HN 0.876 nan 8.270 nan 0.000 0.459 88 A N 3.105 126.116 122.820 0.317 0.000 2.475 88 A HA 0.383 4.721 4.320 0.030 0.000 0.301 88 A C -1.204 176.274 177.584 -0.177 0.000 1.059 88 A CA -0.777 51.437 52.037 0.295 0.000 0.710 88 A CB 1.452 20.641 19.000 0.316 0.000 1.288 88 A HN 0.542 nan 8.150 nan 0.000 0.408 89 L N 2.743 123.575 121.223 -0.651 0.000 2.385 89 L HA 0.496 4.854 4.340 0.030 0.000 0.281 89 L C 0.604 177.244 176.870 -0.383 0.000 1.106 89 L CA 0.962 55.220 54.840 -0.969 0.000 0.856 89 L CB -0.082 41.402 42.059 -0.958 0.000 1.186 89 L HN 0.878 nan 8.230 nan 0.000 0.453 90 T N 0.930 115.305 114.554 -0.299 0.000 2.910 90 T HA 0.918 5.285 4.350 0.030 0.000 0.287 90 T C -0.266 174.364 174.700 -0.117 0.000 1.050 90 T CA -0.353 61.664 62.100 -0.138 0.000 1.011 90 T CB 1.708 70.537 68.868 -0.066 0.000 1.195 90 T HN 0.640 nan 8.240 nan 0.000 0.540 91 S N -0.798 114.867 115.700 -0.059 0.000 2.556 91 S HA 0.661 5.149 4.470 0.030 0.000 0.271 91 S C -1.529 173.066 174.600 -0.008 0.000 1.135 91 S CA -0.985 57.191 58.200 -0.041 0.000 0.858 91 S CB 1.995 65.169 63.200 -0.042 0.000 1.114 91 S HN 0.843 nan 8.310 nan 0.000 0.468 92 E N 0.825 121.028 120.200 0.004 0.000 2.199 92 E HA 0.422 4.790 4.350 0.030 0.000 0.269 92 E C 0.167 176.777 176.600 0.017 0.000 0.899 92 E CA -0.640 55.776 56.400 0.026 0.000 0.772 92 E CB 1.409 31.141 29.700 0.054 0.000 1.155 92 E HN 0.906 nan 8.360 nan 0.000 0.408 93 N N 2.791 121.501 118.700 0.017 0.000 2.927 93 N HA -0.372 4.386 4.740 0.030 0.000 0.220 93 N C 0.479 175.991 175.510 0.003 0.000 0.845 93 N CA 1.635 54.691 53.050 0.009 0.000 1.089 93 N CB -0.482 38.012 38.487 0.011 0.000 0.994 93 N HN 0.963 nan 8.380 nan 0.000 0.616 94 N N -1.564 117.136 118.700 -0.000 0.000 2.959 94 N HA -0.223 4.535 4.740 0.030 0.000 0.191 94 N C 0.686 176.190 175.510 -0.010 0.000 0.968 94 N CA 1.250 54.295 53.050 -0.007 0.000 1.041 94 N CB -0.806 37.678 38.487 -0.005 0.000 0.997 94 N HN 0.291 nan 8.380 nan 0.000 0.559 95 K N 1.420 121.817 120.400 -0.006 0.000 1.983 95 K HA 0.143 4.481 4.320 0.030 0.000 0.225 95 K C 0.490 177.083 176.600 -0.013 0.000 1.030 95 K CA 1.223 57.507 56.287 -0.006 0.000 1.027 95 K CB -0.337 32.163 32.500 0.000 0.000 0.757 95 K HN 0.288 nan 8.250 nan 0.000 0.444 96 L N 1.969 123.185 121.223 -0.012 0.000 2.312 96 L HA 0.285 4.643 4.340 0.030 0.000 0.281 96 L C -0.639 176.209 176.870 -0.037 0.000 1.070 96 L CA -0.974 53.854 54.840 -0.020 0.000 0.805 96 L CB 1.455 43.508 42.059 -0.011 0.000 1.174 96 L HN 0.304 nan 8.230 nan 0.000 0.434 97 V N 1.299 121.180 119.914 -0.056 0.000 2.612 97 V HA 1.042 5.180 4.120 0.030 0.000 0.301 97 V C 0.074 176.094 176.094 -0.125 0.000 1.046 97 V CA 0.009 62.249 62.300 -0.100 0.000 0.946 97 V CB 1.166 32.917 31.823 -0.120 0.000 1.003 97 V HN 0.868 nan 8.190 nan 0.000 0.459 98 G N 2.120 110.803 108.800 -0.196 0.000 2.495 98 G HA2 0.451 4.429 3.960 0.030 0.000 0.294 98 G HA3 0.451 4.429 3.960 0.030 0.000 0.294 98 G C -2.245 172.460 174.900 -0.325 0.000 1.397 98 G CA -0.999 43.978 45.100 -0.205 0.000 0.790 98 G HN 0.802 nan 8.290 nan 0.000 0.486 99 W N 0.573 121.826 121.300 -0.079 0.000 2.338 99 W HA 0.779 5.456 4.660 0.027 0.000 0.307 99 W C 0.759 177.169 176.519 -0.181 0.000 1.167 99 W CA -0.352 56.906 57.345 -0.145 0.000 1.208 99 W CB 1.378 30.725 29.460 -0.189 0.000 1.228 99 W HN 0.264 nan 8.180 nan 0.000 0.499 100 R N 1.374 121.879 120.500 0.007 0.000 2.740 100 R HA 0.337 4.695 4.340 0.030 0.000 0.273 100 R C -1.524 174.714 176.300 -0.104 0.000 0.998 100 R CA -1.092 54.983 56.100 -0.042 0.000 0.900 100 R CB 1.691 32.001 30.300 0.017 0.000 1.223 100 R HN 0.457 nan 8.270 nan 0.000 0.466 101 W N 4.407 125.785 121.300 0.130 0.000 2.345 101 W HA 0.352 5.027 4.660 0.025 0.000 0.308 101 W C 0.422 177.076 176.519 0.225 0.000 1.273 101 W CA -0.322 57.127 57.345 0.173 0.000 1.243 101 W CB 0.461 29.950 29.460 0.048 0.000 1.260 101 W HN 0.372 nan 8.180 nan 0.000 0.509 102 I N 0.491 121.300 120.570 0.398 0.000 2.693 102 I HA 0.621 4.809 4.170 0.030 0.000 0.303 102 I C 0.073 176.278 176.117 0.146 0.000 1.025 102 I CA -1.600 59.835 61.300 0.226 0.000 1.086 102 I CB 1.574 39.603 38.000 0.048 0.000 1.268 102 I HN 0.260 nan 8.210 nan 0.000 0.440 103 R N 4.331 124.834 120.500 0.005 0.000 2.490 103 R HA 0.710 5.068 4.340 0.030 0.000 0.280 103 R C -0.918 175.283 176.300 -0.164 0.000 1.077 103 R CA -0.358 55.632 56.100 -0.182 0.000 1.065 103 R CB 1.131 31.322 30.300 -0.181 0.000 1.003 103 R HN 0.637 nan 8.270 nan 0.000 0.470 104 I N 1.333 121.795 120.570 -0.179 0.000 2.743 104 I HA 0.062 4.250 4.170 0.030 0.000 0.292 104 I C -1.024 175.016 176.117 -0.128 0.000 1.343 104 I CA -0.895 60.308 61.300 -0.163 0.000 1.038 104 I CB 2.709 40.604 38.000 -0.176 0.000 1.311 104 I HN 0.514 nan 8.210 nan 0.000 0.426 105 D N 2.717 123.047 120.400 -0.116 0.000 2.493 105 D HA 0.109 4.767 4.640 0.030 0.000 0.240 105 D C 0.611 176.857 176.300 -0.089 0.000 1.142 105 D CA 0.800 54.740 54.000 -0.099 0.000 0.872 105 D CB 0.930 41.672 40.800 -0.097 0.000 1.173 105 D HN 0.520 nan 8.370 nan 0.000 0.467 106 T N -0.769 113.742 114.554 -0.072 0.000 3.080 106 T HA 0.220 4.588 4.350 0.030 0.000 0.280 106 T C -0.380 174.299 174.700 -0.035 0.000 0.926 106 T CA 0.460 62.534 62.100 -0.044 0.000 0.883 106 T CB 0.077 68.933 68.868 -0.019 0.000 1.194 106 T HN 0.506 nan 8.240 nan 0.000 0.541 107 S N -0.624 115.049 115.700 -0.045 0.000 2.656 107 S HA 0.489 4.977 4.470 0.030 0.000 0.265 107 S C -1.671 172.906 174.600 -0.039 0.000 1.132 107 S CA -0.741 57.438 58.200 -0.035 0.000 0.819 107 S CB 1.172 64.357 63.200 -0.024 0.000 1.119 107 S HN 0.226 nan 8.310 nan 0.000 0.476 108 c N 2.707 121.288 118.600 -0.031 0.000 2.383 108 c HA 0.830 5.418 4.570 0.030 0.000 0.330 108 c C -0.324 173.751 174.090 -0.024 0.000 1.168 108 c CA 0.321 56.632 56.329 -0.029 0.000 1.374 108 c CB -0.493 42.001 42.510 -0.027 0.000 2.014 108 c HN 1.357 nan 8.230 nan 0.000 0.439 109 V N 3.901 123.800 119.914 -0.025 0.000 2.769 109 V HA 0.707 4.845 4.120 0.030 0.000 0.312 109 V C 0.085 176.164 176.094 -0.025 0.000 1.058 109 V CA -0.582 61.704 62.300 -0.025 0.000 0.952 109 V CB 1.144 32.952 31.823 -0.025 0.000 1.019 109 V HN 0.969 nan 8.190 nan 0.000 0.445 110 c N 5.023 123.604 118.600 -0.032 0.000 2.246 110 c HA 0.826 5.414 4.570 0.030 0.000 0.329 110 c C 0.783 174.851 174.090 -0.038 0.000 1.221 110 c CA 0.171 56.478 56.329 -0.036 0.000 1.697 110 c CB -0.896 41.582 42.510 -0.053 0.000 2.312 110 c HN 1.413 nan 8.230 nan 0.000 0.509 111 A N 7.365 130.173 122.820 -0.019 0.000 2.289 111 A HA 0.687 5.025 4.320 0.030 0.000 0.298 111 A C -0.492 177.101 177.584 0.015 0.000 1.208 111 A CA -0.367 51.668 52.037 -0.003 0.000 0.845 111 A CB 0.363 19.368 19.000 0.008 0.000 1.125 111 A HN 0.949 nan 8.150 nan 0.000 0.517 112 L N 1.994 123.236 121.223 0.031 0.000 2.334 112 L HA 0.661 5.019 4.340 0.030 0.000 0.275 112 L C 0.715 177.716 176.870 0.219 0.000 1.036 112 L CA -0.331 54.578 54.840 0.116 0.000 0.807 112 L CB 1.850 43.925 42.059 0.026 0.000 1.231 112 L HN 0.779 nan 8.230 nan 0.000 0.438 113 S N 0.663 116.541 115.700 0.296 0.000 2.851 113 S HA 0.742 5.230 4.470 0.030 0.000 0.317 113 S C -0.145 174.565 174.600 0.184 0.000 1.144 113 S CA -0.480 57.839 58.200 0.199 0.000 0.862 113 S CB 2.064 65.331 63.200 0.112 0.000 1.259 113 S HN 0.679 nan 8.310 nan 0.000 0.564 114 R N 0.611 121.119 120.500 0.013 0.000 3.953 114 R HA 0.782 5.140 4.340 0.030 0.000 0.120 114 R C 0.095 176.331 176.300 -0.106 0.000 1.633 114 R CA 0.801 56.810 56.100 -0.151 0.000 1.197 114 R CB -1.296 28.869 30.300 -0.224 0.000 1.240 114 R HN 1.105 nan 8.270 nan 0.000 0.431 115 K N 0.000 120.348 120.400 -0.087 0.000 2.780 115 K HA 0.000 4.338 4.320 0.030 0.000 0.191 115 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 115 K CB 0.000 nan 32.500 nan 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543